Fully optimized contracted Gaussian basis sets for atoms Li to Kr

1992/08/15 by Ansgar Schäfer, Hans Horn, Hans W. Horn +1 · 43 citations
Physics and Astronomy · #Atomic and Molecular Physics #Advanced Chemical Physics Studies #Cold Atom Physics and Bose-Einstein Condensates

paper · doi:10.1063/1.463096

Abstract

Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.

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